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MgCo6(OF5)2

Alexandria ALEX

Alex-ID: agm005227902 · Space group: P1 (#1)

Basic Information

Formula
MgCo6(OF5)2
Alex-ID
agm005227902
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.86
ų
Cell a
5.2663
Å
Cell b
5.2630
Å
Cell c
9.1642
Å
α angle
90.18
°
β angle
89.04
°
γ angle
78.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo6(OF5)2
Mg
1.00 · 5.3%
Co
6.00 · 31.6%
O
2.00 · 10.5%
F
10.00 · 52.6%

Energy & Stability

Energy above hull
0.2394
eV/atom
Formation energy
-2.1461
eV/atom
Corrected total energy
-109.2360
eV
Raw total energy
-96.5874
eV

Electronic Structure

Indirect band gap
1.5130
eV
Direct band gap
1.5130
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0647
μB

Additional Information

Prototype ID

AB2C6D10_14_spg1

Decomposition

MgCoF4 CoO CoF2

Computed at

2023-05-08 01:22:02.233114

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227902).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005227902
data_agm005227902
_cell_length_a     5.26634
_cell_length_b     5.26304
_cell_length_c     9.16417
_cell_angle_alpha  90.18187
_cell_angle_beta   89.03570
_cell_angle_gamma  78.49758
_cell_volume       248.86103
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.96747 0.54548 0.99201 1.00000
  Co1 Co 0.97642 0.05206 0.99110 1.00000
  Co2 Co 0.03027 0.92779 0.34104 1.00000
  Co3 Co 0.99076 0.98368 0.66482 1.00000
  Co4 Co 0.48004 0.42641 0.17920 1.00000
  Co5 Co 0.48042 0.47736 0.82854 1.00000
  Co6 Co 0.55502 0.55154 0.48682 1.00000
  O1 O 0.34585 0.67393 0.32313 1.00000
  O2 O 0.68273 0.35015 0.99439 1.00000
  F1 F 0.86425 0.81762 0.14484 1.00000
  F2 F 0.83744 0.82007 0.83785 1.00000
  F3 F 0.82927 0.77251 0.51111 1.00000
  F4 F 0.27357 0.71553 0.97743 1.00000
  F5 F 0.31534 0.69757 0.66920 1.00000
  F6 F 0.68978 0.29333 0.66562 1.00000
  F7 F 0.72150 0.24272 0.33574 1.00000
  F8 F 0.15766 0.27129 0.13106 1.00000
  F9 F 0.15108 0.26633 0.84044 1.00000
  F10 F 0.15114 0.12853 0.50707 1.00000
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